气体在单层GeSe上的吸附:第一性原理研究

2017 18th International Conference on Thermal, Mechanical and Multi-Physics Simulation and Experiments in Microelectronics and Microsystems (EuroSimE) Pub Date : 2017-04-01 DOI:10.1109/EUROSIME.2017.7926280

Lian Liu, Qun Yang, H. Ye, Xianping Chen, Guoqi Zhang

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引用次数: 7

摘要

石墨烯具有许多令人着迷的特性，引起了人们的极大关注。最近，我们发现硒化锗类似于黑磷。结果表明:NH3吸附在单层GeSe上的吸附能适中，SO2和NO2吸附在单层GeSe上的吸附能适中;SO2和NO2吸附构型导致GeSe单层变形。吸附SO2和NO2后发生严重的轨道杂化。NH3吸附时形成离子键，而SO2、NO2吸附时形成共价带。我们的分析表明，单层GeSe适合用于高选择性NH3传感器。我们还发现单层GeSe可以用于催化有毒气体(SO2, NO2)。

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Adsorption of gases on monolayer GeSe: A first principle study

Graphene with many fascinating properties has attracted enormous attention. Recently, we found that Germanium selenide similar to black phosphorous. The results exhibit that NH3 adsorption with moderate adsorption energy is physisorbed on monolayer GeSe, whereas SO2 and NO2 adsorption are chemisorbed on monolayer GeSe. SO2 and NO2 adsorption configurations lead to the GeSe monolayer deformation. There is occur serious orbital hybridization after adsorption SO2 and NO2. The ionic bond be formed in NH3 adsorption instead of covalent band in SO2, NO2 adsorption. Our analysis reveals that monolayer GeSe is suitable for highly selectivity NH3 sensor. We also found that monolayer GeSe can be used to catalyze poisonous gases (SO2, NO2).

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2017 18th International Conference on Thermal, Mechanical and Multi-Physics Simulation and Experiments in Microelectronics and Microsystems (EuroSimE)

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